[gmx-users] Protonation state of phospho-tyrosine in neutral PH
jalemkul at vt.edu
Fri Dec 23 19:15:34 CET 2016
On 12/22/16 10:52 AM, Zheng Ruan wrote:
> Hi Gromacs Users,
> I'm trying to run simulation on a protein with phosphorylated tyrosine
> residues. The amber force field parameters (http://research.bmh.
> manchester.ac.uk/bryce/amber) provides three different protonation states
> of the phospho-tyrosine residue. What is the predominant form of
> phospho-tyrosine residue in neutral PH? Is there a reference about the PKa
> values associated with each protonation state?
Note that the pKa values of the isolated amino acid may differ slightly from
those found in a polypeptide chain. Google searching turns up tons of results
that are relevant, and you could always just do a pKa calculation with the many
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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